ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate

C28H26N4O5S — CID 59699621

IUPACethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cnccc2n(CC(=O)c2ccccc2)c1=O
InChIInChI=1S/C28H26N4O5S/c1-2-37-28(36)24-25(30-12-14-31(15-13-30)26(34)23-9-6-16-38-23)20-17-29-11-10-21(20)32(27(24)35)18-22(33)19-7-4-3-5-8-19/h3-11,16-17H,2,12-15,18H2,1H3
InChIKeyNNBCZIRXENAWQE-UHFFFAOYSA-N
MW530.61 g/mol
LogP3.48
Rot. Bonds7

About ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate

ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate (PubChem CID 59699621) has the molecular formula C28H26N4O5S and a molecular weight of 530.61 g/mol. Its IUPAC name is ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate
PubChem CID59699621
Molecular FormulaC28H26N4O5S
Molecular Weight530.61 g/mol
Exact Mass530.16
IUPAC Nameethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cnccc2n(CC(=O)c2ccccc2)c1=O
InChIInChI=1S/C28H26N4O5S/c1-2-37-28(36)24-25(30-12-14-31(15-13-30)26(34)23-9-6-16-38-23)20-17-29-11-10-21(20)32(27(24)35)18-22(33)19-7-4-3-5-8-19/h3-11,16-17H,2,12-15,18H2,1H3
InChIKeyNNBCZIRXENAWQE-UHFFFAOYSA-N
XLogP3.48
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate (CID 59699621) is ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cnccc2n(CC(=O)c2ccccc2)c1=O.
What is the InChIKey of ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate?
The InChIKey is NNBCZIRXENAWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5S/c1-2-37-28(36)24-25(30-12-14-31(15-13-30)26(34)23-9-6-16-38-23)20-17-29-11-10-21(20)32(27(24)35)18-22(33)19-7-4-3-5-8-19/h3-11,16-17H,2,12-15,18H2,1H3.
What are the key properties of ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate?
ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate has a molecular weight of 530.61 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 59699621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).